USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 GLY N :NH3+ -113:sc= 0.154 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 150:sc= -0.247 USER MOD Single : A 5 SER OG : rot 74:sc= 0.712 USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= 0.146 (180deg=0.0852) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -28:sc= 0.17 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.527 -10.332 11.388 1.00 0.00 N ATOM 2 CA GLY A 1 13.331 -10.487 10.187 1.00 0.00 C ATOM 3 C GLY A 1 13.081 -9.329 9.254 1.00 0.00 C ATOM 4 O GLY A 1 12.051 -8.684 9.374 1.00 0.00 O ATOM 0 H1 GLY A 1 13.150 -10.163 12.203 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.882 -9.525 11.272 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.973 -11.198 11.549 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.388 -10.534 10.449 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.084 -11.426 9.691 1.00 0.00 H new ATOM 8 N ILE A 2 14.010 -9.061 8.306 1.00 0.00 N ATOM 9 CA ILE A 2 13.785 -7.991 7.334 1.00 0.00 C ATOM 10 C ILE A 2 12.899 -8.568 6.255 1.00 0.00 C ATOM 11 O ILE A 2 11.862 -7.989 5.974 1.00 0.00 O ATOM 12 CB ILE A 2 15.110 -7.412 6.750 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.981 -6.823 7.904 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.795 -6.346 5.658 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.383 -6.340 7.448 1.00 0.00 C ATOM 0 H ILE A 2 14.894 -9.560 8.202 1.00 0.00 H new ATOM 0 HA ILE A 2 13.307 -7.141 7.820 1.00 0.00 H new ATOM 0 HB ILE A 2 15.680 -8.209 6.273 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.449 -5.987 8.357 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.102 -7.581 8.678 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.728 -5.949 5.258 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.222 -6.807 4.854 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.215 -5.535 6.098 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.928 -5.944 8.305 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.935 -7.177 7.022 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.272 -5.558 6.696 1.00 0.00 H new ATOM 27 N LEU A 3 13.284 -9.711 5.640 1.00 0.00 N ATOM 28 CA LEU A 3 12.440 -10.298 4.600 1.00 0.00 C ATOM 29 C LEU A 3 11.051 -10.546 5.138 1.00 0.00 C ATOM 30 O LEU A 3 10.105 -10.411 4.378 1.00 0.00 O ATOM 31 CB LEU A 3 13.069 -11.569 3.954 1.00 0.00 C ATOM 32 CG LEU A 3 13.160 -12.823 4.884 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.863 -13.686 4.850 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.361 -13.717 4.462 1.00 0.00 C ATOM 0 H LEU A 3 14.143 -10.222 5.843 1.00 0.00 H new ATOM 0 HA LEU A 3 12.364 -9.577 3.786 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.485 -11.834 3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.073 -11.321 3.609 1.00 0.00 H new ATOM 0 HG LEU A 3 13.295 -12.449 5.899 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.979 -14.544 5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.017 -13.084 5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.685 -14.035 3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.415 -14.587 5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.225 -14.046 3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.286 -13.145 4.542 1.00 0.00 H new ATOM 46 N SER A 4 10.889 -10.900 6.435 1.00 0.00 N ATOM 47 CA SER A 4 9.543 -11.112 6.962 1.00 0.00 C ATOM 48 C SER A 4 8.781 -9.809 6.887 1.00 0.00 C ATOM 49 O SER A 4 7.649 -9.798 6.431 1.00 0.00 O ATOM 50 CB SER A 4 9.558 -11.607 8.429 1.00 0.00 C ATOM 51 OG SER A 4 10.175 -10.608 9.256 1.00 0.00 O ATOM 0 H SER A 4 11.647 -11.038 7.103 1.00 0.00 H new ATOM 0 HA SER A 4 9.064 -11.884 6.359 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.541 -11.802 8.770 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.105 -12.547 8.503 1.00 0.00 H new ATOM 0 HG SER A 4 9.792 -10.647 10.157 1.00 0.00 H new ATOM 57 N SER A 5 9.396 -8.692 7.337 1.00 0.00 N ATOM 58 CA SER A 5 8.707 -7.406 7.277 1.00 0.00 C ATOM 59 C SER A 5 8.377 -7.050 5.845 1.00 0.00 C ATOM 60 O SER A 5 7.250 -6.661 5.580 1.00 0.00 O ATOM 61 CB SER A 5 9.570 -6.278 7.903 1.00 0.00 C ATOM 62 OG SER A 5 9.991 -6.636 9.229 1.00 0.00 O ATOM 0 H SER A 5 10.336 -8.663 7.731 1.00 0.00 H new ATOM 0 HA SER A 5 7.784 -7.499 7.850 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.443 -6.091 7.277 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.997 -5.351 7.936 1.00 0.00 H new ATOM 0 HG SER A 5 10.693 -7.318 9.176 1.00 0.00 H new ATOM 68 N PHE A 6 9.345 -7.173 4.907 1.00 0.00 N ATOM 69 CA PHE A 6 9.072 -6.796 3.521 1.00 0.00 C ATOM 70 C PHE A 6 7.961 -7.661 2.975 1.00 0.00 C ATOM 71 O PHE A 6 6.938 -7.121 2.589 1.00 0.00 O ATOM 72 CB PHE A 6 10.305 -6.865 2.570 1.00 0.00 C ATOM 73 CG PHE A 6 10.956 -5.479 2.422 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.509 -4.844 3.541 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.992 -4.831 1.181 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.036 -3.555 3.432 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.516 -3.540 1.070 1.00 0.00 C ATOM 78 CZ PHE A 6 12.031 -2.897 2.197 1.00 0.00 C ATOM 0 H PHE A 6 10.288 -7.519 5.085 1.00 0.00 H new ATOM 0 HA PHE A 6 8.781 -5.746 3.549 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.034 -7.574 2.962 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.996 -7.233 1.592 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.528 -5.354 4.493 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.612 -5.333 0.303 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.448 -3.065 4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.522 -3.040 0.113 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.424 -1.894 2.116 1.00 0.00 H new ATOM 88 N LYS A 7 8.123 -9.001 2.915 1.00 0.00 N ATOM 89 CA LYS A 7 7.065 -9.811 2.311 1.00 0.00 C ATOM 90 C LYS A 7 5.750 -9.509 2.991 1.00 0.00 C ATOM 91 O LYS A 7 4.734 -9.510 2.317 1.00 0.00 O ATOM 92 CB LYS A 7 7.396 -11.333 2.263 1.00 0.00 C ATOM 93 CG LYS A 7 7.278 -12.066 3.631 1.00 0.00 C ATOM 94 CD LYS A 7 5.848 -12.616 3.912 1.00 0.00 C ATOM 95 CE LYS A 7 5.716 -13.287 5.308 1.00 0.00 C ATOM 96 NZ LYS A 7 5.656 -12.314 6.425 1.00 0.00 N ATOM 0 H LYS A 7 8.934 -9.515 3.260 1.00 0.00 H new ATOM 0 HA LYS A 7 6.983 -9.529 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.728 -11.814 1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.410 -11.459 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.989 -12.892 3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.559 -11.379 4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.130 -11.799 3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.586 -13.341 3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.817 -13.903 5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.563 -13.956 5.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.857 -12.802 7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.362 -11.566 6.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.707 -11.891 6.467 1.00 0.00 H new ATOM 110 N GLY A 8 5.722 -9.229 4.315 1.00 0.00 N ATOM 111 CA GLY A 8 4.452 -8.905 4.956 1.00 0.00 C ATOM 112 C GLY A 8 3.867 -7.623 4.410 1.00 0.00 C ATOM 113 O GLY A 8 2.670 -7.585 4.168 1.00 0.00 O ATOM 0 H GLY A 8 6.536 -9.223 4.929 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.747 -9.722 4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.600 -8.809 6.032 1.00 0.00 H new ATOM 117 N VAL A 9 4.690 -6.561 4.236 1.00 0.00 N ATOM 118 CA VAL A 9 4.168 -5.254 3.821 1.00 0.00 C ATOM 119 C VAL A 9 4.424 -5.018 2.347 1.00 0.00 C ATOM 120 O VAL A 9 3.480 -4.815 1.599 1.00 0.00 O ATOM 121 CB VAL A 9 4.809 -4.135 4.699 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.323 -2.725 4.257 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.484 -4.371 6.201 1.00 0.00 C ATOM 0 H VAL A 9 5.700 -6.590 4.376 1.00 0.00 H new ATOM 0 HA VAL A 9 3.088 -5.234 3.968 1.00 0.00 H new ATOM 0 HB VAL A 9 5.889 -4.178 4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.787 -1.966 4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.602 -2.553 3.217 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.239 -2.666 4.356 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.938 -3.582 6.800 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.404 -4.360 6.346 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.882 -5.337 6.512 1.00 0.00 H new ATOM 133 N ALA A 10 5.704 -5.026 1.911 1.00 0.00 N ATOM 134 CA ALA A 10 6.030 -4.678 0.529 1.00 0.00 C ATOM 135 C ALA A 10 5.317 -5.525 -0.501 1.00 0.00 C ATOM 136 O ALA A 10 5.139 -5.034 -1.604 1.00 0.00 O ATOM 137 CB ALA A 10 7.556 -4.799 0.268 1.00 0.00 C ATOM 0 H ALA A 10 6.508 -5.266 2.492 1.00 0.00 H new ATOM 0 HA ALA A 10 5.691 -3.648 0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.770 -4.534 -0.767 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.094 -4.124 0.934 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.877 -5.824 0.454 1.00 0.00 H new ATOM 143 N LYS A 11 4.913 -6.783 -0.199 1.00 0.00 N ATOM 144 CA LYS A 11 4.294 -7.617 -1.236 1.00 0.00 C ATOM 145 C LYS A 11 3.238 -6.882 -2.037 1.00 0.00 C ATOM 146 O LYS A 11 3.180 -7.100 -3.237 1.00 0.00 O ATOM 147 CB LYS A 11 3.701 -8.949 -0.696 1.00 0.00 C ATOM 148 CG LYS A 11 2.527 -8.752 0.304 1.00 0.00 C ATOM 149 CD LYS A 11 1.996 -10.117 0.825 1.00 0.00 C ATOM 150 CE LYS A 11 0.904 -9.928 1.912 1.00 0.00 C ATOM 151 NZ LYS A 11 0.420 -11.229 2.429 1.00 0.00 N ATOM 0 H LYS A 11 5.003 -7.221 0.718 1.00 0.00 H new ATOM 0 HA LYS A 11 5.123 -7.865 -1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.353 -9.549 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.492 -9.516 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.860 -8.144 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.719 -8.207 -0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.587 -10.690 -0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.823 -10.697 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.306 -9.336 2.734 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.067 -9.367 1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.308 -11.066 3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.014 -11.783 1.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.214 -11.753 2.849 1.00 0.00 H new ATOM 165 N GLY A 12 2.404 -6.015 -1.411 1.00 0.00 N ATOM 166 CA GLY A 12 1.370 -5.291 -2.155 1.00 0.00 C ATOM 167 C GLY A 12 1.698 -3.819 -2.226 1.00 0.00 C ATOM 168 O GLY A 12 0.797 -3.004 -2.099 1.00 0.00 O ATOM 0 H GLY A 12 2.433 -5.810 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.286 -5.699 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.402 -5.431 -1.673 1.00 0.00 H new ATOM 172 N VAL A 13 2.986 -3.457 -2.432 1.00 0.00 N ATOM 173 CA VAL A 13 3.362 -2.044 -2.429 1.00 0.00 C ATOM 174 C VAL A 13 2.693 -1.297 -3.561 1.00 0.00 C ATOM 175 O VAL A 13 2.282 -0.165 -3.354 1.00 0.00 O ATOM 176 CB VAL A 13 4.906 -1.822 -2.468 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.554 -2.229 -3.823 1.00 0.00 C ATOM 178 CG2 VAL A 13 5.264 -0.347 -2.142 1.00 0.00 C ATOM 0 H VAL A 13 3.753 -4.109 -2.597 1.00 0.00 H new ATOM 0 HA VAL A 13 3.007 -1.640 -1.481 1.00 0.00 H new ATOM 0 HB VAL A 13 5.318 -2.480 -1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.628 -2.049 -3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.371 -3.287 -4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.118 -1.637 -4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.346 -0.219 -2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.798 0.311 -2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.900 -0.096 -1.146 1.00 0.00 H new ATOM 188 N ALA A 14 2.578 -1.905 -4.765 1.00 0.00 N ATOM 189 CA ALA A 14 2.067 -1.164 -5.919 1.00 0.00 C ATOM 190 C ALA A 14 0.752 -0.492 -5.597 1.00 0.00 C ATOM 191 O ALA A 14 0.618 0.701 -5.819 1.00 0.00 O ATOM 192 CB ALA A 14 1.871 -2.088 -7.152 1.00 0.00 C ATOM 0 H ALA A 14 2.826 -2.877 -4.950 1.00 0.00 H new ATOM 0 HA ALA A 14 2.813 -0.407 -6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.491 -1.502 -7.989 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.826 -2.535 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.159 -2.876 -6.907 1.00 0.00 H new ATOM 198 N LYS A 15 -0.231 -1.254 -5.068 1.00 0.00 N ATOM 199 CA LYS A 15 -1.536 -0.666 -4.765 1.00 0.00 C ATOM 200 C LYS A 15 -1.465 0.092 -3.458 1.00 0.00 C ATOM 201 O LYS A 15 -2.009 1.183 -3.377 1.00 0.00 O ATOM 202 CB LYS A 15 -2.641 -1.758 -4.680 1.00 0.00 C ATOM 203 CG LYS A 15 -2.821 -2.497 -6.036 1.00 0.00 C ATOM 204 CD LYS A 15 -3.905 -3.606 -5.943 1.00 0.00 C ATOM 205 CE LYS A 15 -4.069 -4.356 -7.293 1.00 0.00 C ATOM 206 NZ LYS A 15 -5.096 -5.421 -7.205 1.00 0.00 N ATOM 0 H LYS A 15 -0.143 -2.247 -4.851 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.796 0.018 -5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.382 -2.478 -3.904 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.585 -1.299 -4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.099 -1.779 -6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.872 -2.939 -6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.634 -4.316 -5.162 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.858 -3.162 -5.654 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.346 -3.646 -8.073 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.114 -4.794 -7.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.179 -5.900 -8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.819 -6.111 -6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.012 -5.000 -6.951 1.00 0.00 H new ATOM 220 N ASP A 16 -0.811 -0.478 -2.419 1.00 0.00 N ATOM 221 CA ASP A 16 -0.827 0.155 -1.101 1.00 0.00 C ATOM 222 C ASP A 16 -0.364 1.594 -1.164 1.00 0.00 C ATOM 223 O ASP A 16 -1.051 2.442 -0.616 1.00 0.00 O ATOM 224 CB ASP A 16 0.046 -0.627 -0.082 1.00 0.00 C ATOM 225 CG ASP A 16 -0.083 -0.045 1.301 1.00 0.00 C ATOM 226 OD1 ASP A 16 0.647 0.937 1.611 1.00 0.00 O ATOM 227 OD2 ASP A 16 -0.919 -0.569 2.087 1.00 0.00 O ATOM 0 H ASP A 16 -0.283 -1.349 -2.473 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.863 0.138 -0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.255 -1.674 -0.069 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.090 -0.599 -0.396 1.00 0.00 H new ATOM 232 N LEU A 17 0.784 1.900 -1.816 1.00 0.00 N ATOM 233 CA LEU A 17 1.257 3.287 -1.853 1.00 0.00 C ATOM 234 C LEU A 17 0.133 4.221 -2.233 1.00 0.00 C ATOM 235 O LEU A 17 -0.115 5.172 -1.509 1.00 0.00 O ATOM 236 CB LEU A 17 2.417 3.534 -2.866 1.00 0.00 C ATOM 237 CG LEU A 17 3.838 3.246 -2.295 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.867 3.175 -3.461 1.00 0.00 C ATOM 239 CD2 LEU A 17 4.303 4.339 -1.286 1.00 0.00 C ATOM 0 H LEU A 17 1.374 1.226 -2.304 1.00 0.00 H new ATOM 0 HA LEU A 17 1.628 3.481 -0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.257 2.908 -3.744 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.376 4.570 -3.202 1.00 0.00 H new ATOM 0 HG LEU A 17 3.784 2.295 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.860 2.974 -3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.585 2.377 -4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.878 4.125 -3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.299 4.093 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.330 5.307 -1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.606 4.382 -0.449 1.00 0.00 H new ATOM 251 N ALA A 18 -0.561 3.978 -3.365 1.00 0.00 N ATOM 252 CA ALA A 18 -1.636 4.890 -3.748 1.00 0.00 C ATOM 253 C ALA A 18 -2.689 4.881 -2.661 1.00 0.00 C ATOM 254 O ALA A 18 -3.129 5.941 -2.248 1.00 0.00 O ATOM 255 CB ALA A 18 -2.232 4.515 -5.127 1.00 0.00 C ATOM 0 H ALA A 18 -0.401 3.194 -3.997 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.237 5.899 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.029 5.214 -5.381 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.451 4.563 -5.886 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.636 3.503 -5.086 1.00 0.00 H new ATOM 261 N GLY A 19 -3.098 3.695 -2.157 1.00 0.00 N ATOM 262 CA GLY A 19 -4.085 3.661 -1.078 1.00 0.00 C ATOM 263 C GLY A 19 -3.688 4.486 0.127 1.00 0.00 C ATOM 264 O GLY A 19 -4.584 4.942 0.820 1.00 0.00 O ATOM 0 H GLY A 19 -2.768 2.783 -2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.040 4.023 -1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.237 2.627 -0.767 1.00 0.00 H new ATOM 268 N LYS A 20 -2.378 4.676 0.419 1.00 0.00 N ATOM 269 CA LYS A 20 -1.961 5.462 1.585 1.00 0.00 C ATOM 270 C LYS A 20 -1.609 6.873 1.163 1.00 0.00 C ATOM 271 O LYS A 20 -2.266 7.799 1.613 1.00 0.00 O ATOM 272 CB LYS A 20 -0.773 4.785 2.332 1.00 0.00 C ATOM 273 CG LYS A 20 -1.241 3.720 3.367 1.00 0.00 C ATOM 274 CD LYS A 20 -2.175 2.636 2.762 1.00 0.00 C ATOM 275 CE LYS A 20 -2.494 1.491 3.765 1.00 0.00 C ATOM 276 NZ LYS A 20 -3.246 1.944 4.959 1.00 0.00 N ATOM 0 H LYS A 20 -1.609 4.298 -0.134 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.796 5.507 2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.114 4.313 1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.188 5.549 2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.365 3.234 3.798 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.761 4.222 4.183 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.106 3.103 2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.707 2.214 1.872 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.070 0.720 3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.560 1.030 4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.425 1.133 5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.689 2.659 5.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.152 2.359 4.662 1.00 0.00 H new ATOM 290 N LEU A 21 -0.578 7.079 0.311 1.00 0.00 N ATOM 291 CA LEU A 21 -0.220 8.442 -0.081 1.00 0.00 C ATOM 292 C LEU A 21 -1.443 9.154 -0.614 1.00 0.00 C ATOM 293 O LEU A 21 -1.666 10.294 -0.237 1.00 0.00 O ATOM 294 CB LEU A 21 0.885 8.526 -1.172 1.00 0.00 C ATOM 295 CG LEU A 21 2.279 7.946 -0.777 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.291 8.229 -1.923 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.819 8.538 0.555 1.00 0.00 C ATOM 0 H LEU A 21 -0.004 6.342 -0.100 1.00 0.00 H new ATOM 0 HA LEU A 21 0.174 8.909 0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.533 8.000 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.014 9.572 -1.451 1.00 0.00 H new ATOM 0 HG LEU A 21 2.158 6.874 -0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.267 7.826 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.943 7.755 -2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.373 9.305 -2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.791 8.099 0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.923 9.619 0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.123 8.312 1.362 1.00 0.00 H new ATOM 309 N LEU A 22 -2.243 8.491 -1.482 1.00 0.00 N ATOM 310 CA LEU A 22 -3.452 9.113 -2.019 1.00 0.00 C ATOM 311 C LEU A 22 -4.647 8.527 -1.302 1.00 0.00 C ATOM 312 O LEU A 22 -5.592 8.108 -1.950 1.00 0.00 O ATOM 313 CB LEU A 22 -3.512 8.901 -3.559 1.00 0.00 C ATOM 314 CG LEU A 22 -2.208 9.312 -4.305 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.356 9.001 -5.822 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.864 10.813 -4.099 1.00 0.00 C ATOM 0 H LEU A 22 -2.068 7.543 -1.814 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.450 10.190 -1.851 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.720 7.851 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.346 9.475 -3.963 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.387 8.732 -3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.443 9.289 -6.343 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.531 7.934 -5.959 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.198 9.562 -6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.947 11.053 -4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.680 11.429 -4.478 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.723 11.012 -3.037 1.00 0.00 H new ATOM 328 N GLU A 23 -4.633 8.492 0.052 1.00 0.00 N ATOM 329 CA GLU A 23 -5.788 7.960 0.772 1.00 0.00 C ATOM 330 C GLU A 23 -6.975 8.850 0.496 1.00 0.00 C ATOM 331 O GLU A 23 -8.033 8.340 0.166 1.00 0.00 O ATOM 332 CB GLU A 23 -5.537 7.853 2.302 1.00 0.00 C ATOM 333 CG GLU A 23 -6.721 7.181 3.047 1.00 0.00 C ATOM 334 CD GLU A 23 -6.413 7.100 4.520 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.707 6.138 4.930 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.870 7.998 5.279 1.00 0.00 O ATOM 0 H GLU A 23 -3.863 8.814 0.638 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.977 6.947 0.418 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.627 7.280 2.480 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.371 8.850 2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.635 7.753 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.896 6.182 2.647 1.00 0.00 H new ATOM 343 N THR A 24 -6.799 10.186 0.621 1.00 0.00 N ATOM 344 CA THR A 24 -7.904 11.118 0.402 1.00 0.00 C ATOM 345 C THR A 24 -8.736 10.830 -0.831 1.00 0.00 C ATOM 346 O THR A 24 -9.903 11.188 -0.807 1.00 0.00 O ATOM 347 CB THR A 24 -7.403 12.588 0.313 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.512 13.497 0.195 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.482 12.819 -0.914 1.00 0.00 C ATOM 0 H THR A 24 -5.913 10.627 0.869 1.00 0.00 H new ATOM 0 HA THR A 24 -8.543 10.976 1.274 1.00 0.00 H new ATOM 0 HB THR A 24 -6.842 12.773 1.229 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.177 14.416 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.157 13.859 -0.934 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.611 12.168 -0.843 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.030 12.592 -1.828 1.00 0.00 H new ATOM 357 N LEU A 25 -8.175 10.206 -1.897 1.00 0.00 N ATOM 358 CA LEU A 25 -8.945 9.953 -3.124 1.00 0.00 C ATOM 359 C LEU A 25 -8.823 8.526 -3.621 1.00 0.00 C ATOM 360 O LEU A 25 -9.851 7.946 -3.939 1.00 0.00 O ATOM 361 CB LEU A 25 -8.642 11.051 -4.190 1.00 0.00 C ATOM 362 CG LEU A 25 -7.195 11.069 -4.779 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.047 10.137 -6.019 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.789 12.512 -5.201 1.00 0.00 C ATOM 0 H LEU A 25 -7.210 9.877 -1.926 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.006 10.040 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.345 10.929 -5.014 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.841 12.025 -3.743 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.540 10.705 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.023 10.186 -6.391 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.281 9.111 -5.733 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.733 10.461 -6.802 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.778 12.501 -5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.482 12.878 -5.959 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.823 13.168 -4.331 1.00 0.00 H new ATOM 376 N LYS A 26 -7.625 7.899 -3.712 1.00 0.00 N ATOM 377 CA LYS A 26 -7.566 6.537 -4.239 1.00 0.00 C ATOM 378 C LYS A 26 -8.346 5.631 -3.318 1.00 0.00 C ATOM 379 O LYS A 26 -9.215 4.913 -3.788 1.00 0.00 O ATOM 380 CB LYS A 26 -6.112 5.997 -4.357 1.00 0.00 C ATOM 381 CG LYS A 26 -6.025 4.609 -5.060 1.00 0.00 C ATOM 382 CD LYS A 26 -6.087 4.724 -6.611 1.00 0.00 C ATOM 383 CE LYS A 26 -5.696 3.405 -7.338 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.654 2.301 -7.103 1.00 0.00 N ATOM 0 H LYS A 26 -6.729 8.303 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.990 6.555 -5.243 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.509 6.716 -4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.679 5.919 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.096 4.117 -4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.842 3.977 -4.712 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.096 5.010 -6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.421 5.523 -6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.627 3.595 -8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.706 3.095 -7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.337 1.452 -7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.703 2.095 -6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.596 2.580 -7.445 1.00 0.00 H new ATOM 398 N CYS A 27 -8.040 5.648 -2.000 1.00 0.00 N ATOM 399 CA CYS A 27 -8.694 4.707 -1.096 1.00 0.00 C ATOM 400 C CYS A 27 -10.192 4.876 -1.142 1.00 0.00 C ATOM 401 O CYS A 27 -10.891 3.880 -1.058 1.00 0.00 O ATOM 402 CB CYS A 27 -8.234 4.860 0.374 1.00 0.00 C ATOM 403 SG CYS A 27 -8.995 3.563 1.403 1.00 0.00 S ATOM 0 H CYS A 27 -7.370 6.281 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.406 3.715 -1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.148 4.792 0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.512 5.844 0.750 1.00 0.00 H new ATOM 408 N LYS A 28 -10.708 6.117 -1.274 1.00 0.00 N ATOM 409 CA LYS A 28 -12.157 6.293 -1.351 1.00 0.00 C ATOM 410 C LYS A 28 -12.644 5.656 -2.634 1.00 0.00 C ATOM 411 O LYS A 28 -13.650 4.964 -2.606 1.00 0.00 O ATOM 412 CB LYS A 28 -12.601 7.786 -1.331 1.00 0.00 C ATOM 413 CG LYS A 28 -12.601 8.419 0.091 1.00 0.00 C ATOM 414 CD LYS A 28 -11.206 8.404 0.771 1.00 0.00 C ATOM 415 CE LYS A 28 -11.145 9.247 2.076 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.084 8.776 3.121 1.00 0.00 N ATOM 0 H LYS A 28 -10.160 6.976 -1.327 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.591 5.823 -0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.937 8.362 -1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.603 7.864 -1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.953 9.448 0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.310 7.881 0.720 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.933 7.374 1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.464 8.782 0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.129 9.220 2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.368 10.287 1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.995 9.378 3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.058 8.826 2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.858 7.792 3.373 1.00 0.00 H new ATOM 430 N ILE A 29 -11.949 5.885 -3.772 1.00 0.00 N ATOM 431 CA ILE A 29 -12.432 5.354 -5.047 1.00 0.00 C ATOM 432 C ILE A 29 -12.424 3.842 -4.988 1.00 0.00 C ATOM 433 O ILE A 29 -13.489 3.247 -5.049 1.00 0.00 O ATOM 434 CB ILE A 29 -11.632 5.925 -6.260 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.924 7.451 -6.424 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.975 5.144 -7.563 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.863 8.198 -7.279 1.00 0.00 C ATOM 0 H ILE A 29 -11.081 6.417 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.459 5.682 -5.209 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.566 5.798 -6.069 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.904 7.578 -6.884 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.973 7.911 -5.437 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.407 5.558 -8.396 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.718 4.093 -7.435 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.041 5.234 -7.771 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.130 9.252 -7.350 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.884 8.103 -6.809 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.830 7.764 -8.278 1.00 0.00 H new ATOM 449 N THR A 30 -11.245 3.189 -4.872 1.00 0.00 N ATOM 450 CA THR A 30 -11.222 1.724 -4.867 1.00 0.00 C ATOM 451 C THR A 30 -11.883 1.145 -3.636 1.00 0.00 C ATOM 452 O THR A 30 -12.321 0.007 -3.697 1.00 0.00 O ATOM 453 CB THR A 30 -9.791 1.132 -5.009 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.912 -0.272 -5.308 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.929 1.317 -3.731 1.00 0.00 C ATOM 0 H THR A 30 -10.334 3.640 -4.784 1.00 0.00 H new ATOM 0 HA THR A 30 -11.795 1.434 -5.748 1.00 0.00 H new ATOM 0 HB THR A 30 -9.283 1.670 -5.809 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.746 -0.617 -4.926 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.942 0.884 -3.892 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.827 2.380 -3.511 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.412 0.818 -2.891 1.00 0.00 H new ATOM 463 N GLY A 31 -11.958 1.891 -2.509 1.00 0.00 N ATOM 464 CA GLY A 31 -12.489 1.312 -1.278 1.00 0.00 C ATOM 465 C GLY A 31 -11.407 0.467 -0.649 1.00 0.00 C ATOM 466 O GLY A 31 -11.632 -0.711 -0.415 1.00 0.00 O ATOM 0 H GLY A 31 -11.664 2.865 -2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.803 2.099 -0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.369 0.705 -1.492 1.00 0.00 H new ATOM 470 N CYS A 32 -10.219 1.057 -0.378 1.00 0.00 N ATOM 471 CA CYS A 32 -9.118 0.274 0.180 1.00 0.00 C ATOM 472 C CYS A 32 -9.496 -0.221 1.550 1.00 0.00 C ATOM 473 O CYS A 32 -8.649 -0.558 2.363 1.00 0.00 O ATOM 474 CB CYS A 32 -7.750 1.020 0.193 1.00 0.00 C ATOM 475 SG CYS A 32 -7.522 2.173 1.593 1.00 0.00 S ATOM 0 H CYS A 32 -10.012 2.043 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.961 -0.575 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.949 0.281 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.646 1.576 -0.739 1.00 0.00 H new TER 480 CYS A 32